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PUBCHEM-ZINC06091859

 MMsINC code: MMs03537934
Type: Neutral
Formula: C11H16N2O3
SMILES:   Oc1cc(ccc1O)CCNC(=O)CCN
InChI:   InChI=1/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -0.44186  SlogP: 0.10527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453837  Sterimol/B1: 2.48865  Sterimol/B2: 3.01761  Sterimol/B3: 3.3817
  Sterimol/B4: 5.28412  Sterimol/L: 16.4326 
 
 Surface and Volume Properties
  Accessible surface: 471.061  Positive charged surface: 338.152  Negative charged surface: 132.909  Volume: 215.875
  Hydrophobic surface: 258.312  Hydrophilic surface: 212.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03537935
PUBCHEM-ZINC06091859